5-methyl-2-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 274098
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1([nH]c(=O)c2c(n1)cccc2C)C(F)(F)F
• Canonical SMILES: Cc1cccc2c1c(=O)[nH]c(n2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c1-5-3-2-4-6-7(5)8(16)15-9(14-6)10(11,12)13/h2-4H,1H3,(H,14,15,16)
• InChIKey: IMVVSELUSQRNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one
• Synonyms: 5-methyl-2-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD18785609
• PubChem SID: 164330008
• PubChem CID: 22124945

CALCULATED PROPERTIES

• Acid pKa: 8.030673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4180593
• LogD (pH = 7.4): 2.3392954
• Log P: 2.4191906
• Molar Refractivity: 53.4413 cm^3
• Polarizability: 18.059397 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%